Abstract
In order to predict the detonation velocity of high-nitrogen compounds, the following calculated descriptors, Q, ρ, and ΔE of 54 high-nitrogen compounds were calculated using DFT-B3LYP method with the 6-31G** basis set, which were then used to build the linear and nonlinear multivariable models by multiple linear regression (MLR) and least square support vector machine (LS-SVM) methods, respectively. It turned out that the two models, whose stabilities were confirmed using the leave-one-out validation, were able to describe about 95.5 and 96.2% of the variance of the experimental values, respectively. External validation was carried out with R 2ext and Q 2ext values of 0.921, 0.911, 0.971, and 0.955, respectively. Moreover, the results of the Y-randomization test revealed that there were no chance corrections among the data matrix. These results coupling theoretical calculations and QSPR methods can be complementary to experimental tests, providing guidance for the management of chemical explosive hazards.
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Wang, D., He, G. & Chen, H. Prediction for the detonation velocity of the nitrogen-rich energetic compounds based on quantum chemistry. Russ. J. Phys. Chem. 88, 2363–2369 (2014). https://doi.org/10.1134/S0036024414130032
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DOI: https://doi.org/10.1134/S0036024414130032